4-[(triethylazaniumyl)methyl]benzenecarboperoxoate

C14H21NO3 — CID 132541919

IUPAC4-[(triethylazaniumyl)methyl]benzenecarboperoxoate
SMILESCC[N+](CC)(CC)Cc1ccc(C(=O)O[O-])cc1
InChIInChI=1S/C14H21NO3/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)18-17/h7-10H,4-6,11H2,1-3H3
InChIKeyMXGVDIVDBTUJIS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.50
Rot. Bonds6

About 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate

4-[(triethylazaniumyl)methyl]benzenecarboperoxoate (PubChem CID 132541919) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate.

Molecular Properties

Compound Name4-[(triethylazaniumyl)methyl]benzenecarboperoxoate
PubChem CID132541919
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(triethylazaniumyl)methyl]benzenecarboperoxoate
SMILESCC[N+](CC)(CC)Cc1ccc(C(=O)O[O-])cc1
InChIInChI=1S/C14H21NO3/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)18-17/h7-10H,4-6,11H2,1-3H3
InChIKeyMXGVDIVDBTUJIS-UHFFFAOYSA-N
XLogP1.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium
CID 130252010
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
triethyl-[(4-fluorophenyl)methyl]azanium
CID 178182552
magnesium 4-oxidooxycarbonylbenzoate
CID 22000839
triethyl-[(4-methylphenyl)methyl]azanium hydroxide
CID 23165760
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
propan-2-yl 4-ethylbenzoate
CID 583760
4-ethylbenzoyl iodide
CID 89147367

Frequently Asked Questions

What is the IUPAC name of 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate?
The IUPAC name of 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate (CID 132541919) is 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate.
What is the SMILES notation for 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate?
The canonical SMILES for 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate is CC[N+](CC)(CC)Cc1ccc(C(=O)O[O-])cc1.
What is the InChIKey of 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate?
The InChIKey is MXGVDIVDBTUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)18-17/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate?
4-[(triethylazaniumyl)methyl]benzenecarboperoxoate has a molecular weight of 251.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(triethylazaniumyl)methyl]benzenecarboperoxoate is sourced from PubChem (CID 132541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).